Tesi etd-11292020-214635
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Tipo di tesi
Corso Ordinario Ciclo Unico 6 Anni
Autore
DEANGELI, GIULIO
URN
etd-11292020-214635
Titolo
Molecular Dynamics in neurodegeneration: from biophysical and statistical-mechanical backgrounds to novel therapeutic horizons
Struttura
Cl. Sc. Sperimentali - Medicina
Corso di studi
SCIENZE MEDICHE - SCIENZE MEDICHE
Commissione
Tutor Prof. RECCHIA, FABIO ANASTASIO
Relatore Prof.ssa MENNUCCI, BENEDETTA
Relatore Prof. BOZZI, YURI
Presidente Prof. EMDIN, MICHELE
Membro Dott.ssa CASIERI, VALENTINA
Membro Prof. COCEANI, FLAVIO
Membro Prof. LIONETTI, VINCENZO
Membro Prof. PASSINO, CLAUDIO
Membro Dott.ssa ANGELONI, DEBORA
Membro Prof. MEOLA, MARIO
Membro Prof. PETRUCCI, ILARIA
Membro Dott. GIANNONI, ALBERTO
Relatore Prof.ssa MENNUCCI, BENEDETTA
Relatore Prof. BOZZI, YURI
Presidente Prof. EMDIN, MICHELE
Membro Dott.ssa CASIERI, VALENTINA
Membro Prof. COCEANI, FLAVIO
Membro Prof. LIONETTI, VINCENZO
Membro Prof. PASSINO, CLAUDIO
Membro Dott.ssa ANGELONI, DEBORA
Membro Prof. MEOLA, MARIO
Membro Prof. PETRUCCI, ILARIA
Membro Dott. GIANNONI, ALBERTO
Parole chiave
- bioinformatics
- molecular dynamics
- neurodegeneration
- neuroscience
- statistical mechanics
Data inizio appello
15/12/2020;
Disponibilità
parziale
Riassunto analitico
The present Thesis explores the theoretical background and practical application of in silico techniques in the world of neuroscience and neurodegeneration, with particular reference to Molecular Dynamics (MD).
Firstly, the Thesis recapitulates the physical fundaments underlying the implementation of modern force fields. Secondly, Newtonian mechanical laws are examined, to explain the mechanistic evolution in time of a system of atoms. Thirdly, after introducing the mathematical formalisms of the Lagrangian, the Legendre transform and the Hamiltonian, a set of statistical mechanical descriptors is formally derived, to express the most relevant thermodynamic properties of a system of atoms. Finally, all the most prominent experimental results of MD are analyzed, concerning neuroscience and neurodegenerative diseases.
Firstly, the Thesis recapitulates the physical fundaments underlying the implementation of modern force fields. Secondly, Newtonian mechanical laws are examined, to explain the mechanistic evolution in time of a system of atoms. Thirdly, after introducing the mathematical formalisms of the Lagrangian, the Legendre transform and the Hamiltonian, a set of statistical mechanical descriptors is formally derived, to express the most relevant thermodynamic properties of a system of atoms. Finally, all the most prominent experimental results of MD are analyzed, concerning neuroscience and neurodegenerative diseases.
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